CID 110384

Einecs 270-931-7

Structural Information

Molecular Formula
C23H16N4O8S
SMILES
C1C=C(C(=O)C2=C1C(=CC=C2)S(=O)(=O)OC3=CC=C(C=C3)C(=O)C4=C(C(=C(C=C4)O)O)O)N=NN=N
InChI
InChI=1S/C23H16N4O8S/c24-26-27-25-17-10-8-14-15(21(17)30)2-1-3-19(14)36(33,34)35-13-6-4-12(5-7-13)20(29)16-9-11-18(28)23(32)22(16)31/h1-7,9-11,24,28,31-32H,8H2
InChIKey
WVRFNJXNBZHDGZ-UHFFFAOYSA-N
Compound name
[4-(2,3,4-trihydroxybenzoyl)phenyl] 6-(diazenyldiazenyl)-5-oxo-8H-naphthalene-1-sulfonate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

508.06888 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.07616 211.0
[M+Na]+ 531.05810 220.9
[M+NH4]+ 526.10270 213.8
[M+K]+ 547.03204 215.5
[M-H]- 507.06160 215.7
[M+Na-2H]- 529.04355 218.0
[M]+ 508.06833 213.7
[M]- 508.06943 213.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe